1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine

C18H24ClN5O4S — CID 133413856

IUPAC1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCCc1nn(C)c(Cl)c1CN1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24ClN5O4S/c1-4-14-13(18(19)21(2)20-14)12-22-8-10-23(11-9-22)15-6-5-7-16(29(3,27)28)17(15)24(25)26/h5-7H,4,8-12H2,1-3H3
InChIKeyKZOKPQSVMXSSPY-UHFFFAOYSA-N
MW441.94 g/mol
LogP2.27
Rot. Bonds6

About 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine

1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine (PubChem CID 133413856) has the molecular formula C18H24ClN5O4S and a molecular weight of 441.94 g/mol. Its IUPAC name is 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
PubChem CID133413856
Molecular FormulaC18H24ClN5O4S
Molecular Weight441.94 g/mol
Exact Mass441.12
IUPAC Name1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
SMILESCCc1nn(C)c(Cl)c1CN1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24ClN5O4S/c1-4-14-13(18(19)21(2)20-14)12-22-8-10-23(11-9-22)15-6-5-7-16(29(3,27)28)17(15)24(25)26/h5-7H,4,8-12H2,1-3H3
InChIKeyKZOKPQSVMXSSPY-UHFFFAOYSA-N
XLogP2.27
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
CID 133432590
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(6-methoxy-3-pyridinyl)piperazine
CID 146038340
4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429606
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 133393395
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine (CID 133413856) is 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine is CCc1nn(C)c(Cl)c1CN1CCN(c2cccc(S(C)(=O)=O)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
The InChIKey is KZOKPQSVMXSSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O4S/c1-4-14-13(18(19)21(2)20-14)12-22-8-10-23(11-9-22)15-6-5-7-16(29(3,27)28)17(15)24(25)26/h5-7H,4,8-12H2,1-3H3.
What are the key properties of 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine?
1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine has a molecular weight of 441.94 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylsulfonyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 133413856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).